4-ethyl-5-(4-phenylbutyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole

C18H28N2 — CID 114334232

IUPAC4-ethyl-5-(4-phenylbutyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
SMILESCCC1C2CNCC2CN1CCCCc1ccccc1
InChIInChI=1S/C18H28N2/c1-2-18-17-13-19-12-16(17)14-20(18)11-7-6-10-15-8-4-3-5-9-15/h3-5,8-9,16-19H,2,6-7,10-14H2,1H3
InChIKeyOWZFDFRUULGMBR-UHFFFAOYSA-N
MW272.44 g/mol
LogP2.94
Rot. Bonds6

About 4-ethyl-5-(4-phenylbutyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole

4-ethyl-5-(4-phenylbutyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole (PubChem CID 114334232) has the molecular formula C18H28N2 and a molecular weight of 272.44 g/mol. Its IUPAC name is 4-ethyl-5-(4-phenylbutyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole.

Molecular Properties

Compound Name4-ethyl-5-(4-phenylbutyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
PubChem CID114334232
Molecular FormulaC18H28N2
Molecular Weight272.44 g/mol
Exact Mass272.23
IUPAC Name4-ethyl-5-(4-phenylbutyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
SMILESCCC1C2CNCC2CN1CCCCc1ccccc1
InChIInChI=1S/C18H28N2/c1-2-18-17-13-19-12-16(17)14-20(18)11-7-6-10-15-8-4-3-5-9-15/h3-5,8-9,16-19H,2,6-7,10-14H2,1H3
InChIKeyOWZFDFRUULGMBR-UHFFFAOYSA-N
XLogP2.94
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.44
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-5-(4-phenylbutyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The IUPAC name of 4-ethyl-5-(4-phenylbutyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole (CID 114334232) is 4-ethyl-5-(4-phenylbutyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole.
What is the SMILES notation for 4-ethyl-5-(4-phenylbutyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The canonical SMILES for 4-ethyl-5-(4-phenylbutyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole is CCC1C2CNCC2CN1CCCCc1ccccc1.
What is the InChIKey of 4-ethyl-5-(4-phenylbutyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The InChIKey is OWZFDFRUULGMBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2/c1-2-18-17-13-19-12-16(17)14-20(18)11-7-6-10-15-8-4-3-5-9-15/h3-5,8-9,16-19H,2,6-7,10-14H2,1H3.
What are the key properties of 4-ethyl-5-(4-phenylbutyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
4-ethyl-5-(4-phenylbutyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole has a molecular weight of 272.44 g/mol, XLogP of 2.94, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-5-(4-phenylbutyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole is sourced from PubChem (CID 114334232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).